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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Interaction of flows with the crystal-melt interface

The coupling between a crystal-melt interface and fluid flow is investigated. The solidification boundary conditions at the crystal-melt interface are described. The influences of morphological and double-diffusive instabilities during directional solidification on the interface are studied. The experiments by Glicksman and Mickalonis (1982) and Fang et al. (1985) which examine the relationship between the hydrodynamic state of the phase melt and phase-change interface are analyzed. The Rayleigh-Benard problem, and the effect of crystal-melt interaction on the Rayleigh number are examined. Various applications for melt-flow interactions with solid-liquid interface to engineering and welding are discussed.

Glicksman, M. E.↗
NASA NTRS1984

Coupled convective instabilities at crystal-melt interfaces

The stability of the parallel flow between a vertical crystal-melt interface and a vertical wall held at a temperature above the melting point of the crystal is analyzed for Prandtl numbers, P, ranging from 0.01 to 100. Three modes of instability occur: (1) a buoyant mode, (2) a shear mode, and (3) a coupled crystal-melt mode. The buoyant and shear modes are similar to those that occur for flow between two vertical rigid walls held at different temperatures. For Prandtl numbers greater than approximately two, the coupled crystal-melt mode occurs at a lower Grashof number than the other two modes. Specific results are given for succinonitrile (P = 22.8) and lead (P = 0.0225). These calculations and similar calculations for a cylindrical geometry were motivated by and are in general agreement with recent experiments on succinonitrile.

Coriell, S. R.↗
DOE OSTI2025

Multistage nucleation pathway in LiF molten salt mirrors the crystal–melt interface structure

Despite over a century of studies, fundamental questions remain about the processes governing crystal nucleation from melts or solutions. Research over the past three decades has presented mounting evidence for kinetic pathways of crystal nucleation that are more complex than envisioned by the simplest forms of classical theory. Such observations have been presented for colloidal and elemental systems with covalent and metallic bonding. Despite the technological and geochemical importance of molten salts, similar studies for these ionically bonded systems are currently lacking. Here we develop a machine learning interatomic potential for a model ionic system: LiF. The potential features quantum-level accuracy for both liquid and multiple solid polymorphs over wide temperature and pressure ranges and accurately reproduces experimentally measured properties. Thanks to the efficiency of the potential, which enables microsecond-scale molecular dynamics simulations, induction times for nucleation of LiF solids from their melts are computed over a range of undercoolings. With the aid of a set of robust local order parameters established here, the simulations reveal that homogeneous crystal nucleation in undercooled melts preferentially initiates from liquid regions showing slow dynamics and high bond orientational order simultaneously, and the second-shell order of both precritical nuclei and the surface of postcritical nuclei is dominated by hexagonal close packing and body-centered cubic local structure, even though the nucleus core is dominated by face-centered cubic structure corresponding to the stable rocksalt crystal structure. Finally, we establish a connection between the crystallization pathway and the equilibrium crystal-melt interface structure.

Applied Physical Sciences↗
NASA NTRS1984

Morphological stability in the presence of fluid flow in the melt

Recent experiments have shown that the presence of a vertical buoyancy-driven flow adjacent to an initially cylindrical crystal-melt interface may produce a time-dependent helical deformation of the interface, with a rotation period ranging from several minutes to many hours, depending upon the width of the melt. The temperature distribution is such that the interface is expected to be morphologically stable in the absence of fluid flow. A linear stability analysis reveals that the instability is due to a coupling between a basic hydrodynamic instability in the buoyant flow and the deformable boundary separating the two phases. The crystal-melt interface lowers the critical Grashof number of an analogous rigid-walled system by an order of magnitude for succinonitrile with a Prandtl number P = 22.8; furthermore, the hydrodynamic mode that is actually destabilized by the interface is not the least stable mode in the rigid-walled system for P = 22.8. The results show that the instability may be regarded either as a rather large alteration of a basic hydrodynamic instability by the crystal-melt interface, or as a significant modification of the morphological stability of the interface by the presence of the buoyant flow.

Mcfadden, G. B.↗
NASA NTRS1984

Thermosolutal convection during directional solidification

During solidification of a binary alloy at constant velocity vertically upward, thermosolutal convection can occur if the solute rejected at the crystal-melt interface decreases the density of the melt. We assume that the crystal-melt interface remains planar and that the flow field is periodic in the horizontal direction. The time-dependent nonlinear differential equations for fluid flow, concentration, and temperature are solved numerically in two spatial dimensions for small Prandtl numbers and moderately large Schmidt numbers. For slow solidification velocities, the thermal field has an important stabilizing influence: near the onset of instability the flow is confined to the vicinity of the crystal-melt interface. Further, for slow velocities, as the concentration increases, the horizontal wavelength of the flow decreases rapidly - a phenomenon also indicated by linear stability analysis. The lateral inhomogeneity in solute concentration due to convection is obtained from the calculations. For a narrow range of solutal Rayleigh numbers and wavelengths, the flow is periodic in time.

Mcfadden, G. B.↗
NASA NTRS1983

Convection effects at solid-liquid interfaces: Influence of gravity

The stability of the flow between two vertical, infinite, rigid, coaxial cylinders held at different temperatures is analyzed by linear stability theory. For a Prandtl number of 22.8 and a radius ratio of 0.02, the flow is unstable to an axisymmetric perturbation at a critical Grashof number of 2150; the wave speed of the instability is comparable to the maximum velocity of the unperturbed flow. When the rigid outer cylinder-fluid interface is replaced by a crystal-melt interface which can change shape, two new modes of instability occur at lower Grashof numbers.

Glicksman, M. E.↗
NASA NTRS1985

Convection During Unidirectional Solidification

The fluid flow and solute segregation which occur during directional solidification, including effects of gravity and microgravity were studied. The nature of the fluid flow, its effects on the shape of the crystal-metal interface and the resulting distribution of solutes are examined. During solidification of a binary alloy at constant velocity vertically upwards, thermosolutal convection occurs if the solute rejection or preferential incorporation at the crystal-melt interface decreases the density of the melt. Numerical calculations of the solute, temperature, and flow fields are carried out by using previously developed algorithms for Schmidt numbers Sc = 1, 10, 81. The time periodic flow, which occurs over a narrow range of parameters, is investigated.

Coriell, S. R.↗
NASA NTRS1985

Convective influence on the stability of a cylindrical solid-liquid interface

Experiments in which a long vertical, heated wire is surrounded by concentric annuli of a melt and its crystalline solid show that the convection state changes from a stable unicell surrounded by a stationary cylindrical solid-liquid interface, to a complex time-dependent flow surrounded by a rotating, helical solid-liquid interface. This transition occurs at a Grashof number of approximately 150, which is an order of magnitude less than the critical Grashof number calculated for a liquid annulus surrounded by rigid walls. A linear stability analysis has been carried out for an infinitely tall vertical annulus. When the deformable nature of the crystal-melt interface is taken into account in the boundary conditions, two new modes of instability arise. The most dangerous mode is asymmetrical and corresponds to helical waves travelling vertically upwards. The critical Grashof number and the scaling properties of the eigenstate agree with experiments. The results clearly demonstrate the coupling of convection with crystal-melt interfacial instabilities.

Fang, Q. T.↗
NASA NTRS1978

Solidification (crystal growth) in the presence of gravitational forces

The surface tension behavior of doped and undoped InSb melts was investigated as well as their temperature and composition dependence. Surface tension in InSb melts was determined using the sessile-drop technique covering the temperature range from 530 C to 880 C. A linear regression of the data obtained shows that the temperature dependence of sigma is 392- (T-530) x (7000) plus or minus 10 dyne/cm. The d sigma/d Tau for intrinsics InSb is less than that previously reported. On the basis of the surface tension data obtained, it is concluded that surface tension induced convective flow velocities in InSb under reduced gravity conditions range from zero to at most 1 cm/sec. Accordingly, no interference with dopant segregation can be expected during growth in space because the momentum boundary layer (at the crystal melt interface) associated with any Marangoni-type convective flows would, at the given growth rate, be significantly larger than the predicted diffusion boundary layer thickness.

Gatos, H. C.↗
NASA NTRS1979

Negative pressures and melting point depression in oxide-coated liquid metal droplets

Negative pressures and melting point depression in oxide-coated liquid metal droplets are studied. The calculation presented show the existence of large negative pressures when the oxide coating is thick enough. The change in the melting point caused by these negative pressures should be considered in studies of homogeneous crystal nucleation. Furthermore, since the negative pressure raises the entropy of the melt, it increases the entropy loss at the crystal-melt interface; the resulting increase of the surface tension could have a large effect on the homogeneous nucleation frequency.

Spaepen, F.↗
NASA NTRS1982

Segregation during directional melting and its implications on seeded crystal growth: A theoretical analysis

Directional melting of binary systems, as encountered during seeding in melt growth, is analyzed for concurrent compositional changes at the crystal-melt interface. It is shown that steady state conditions cannot normally be reached during seeding and that the growth interface temperature at the initial stages of seeded growth is a function of backmelt conditions. The theoretical treatment is numerically applied to Hg1-xCdXTe and Ga-doped Ge.

Bourret, E. D.↗
NASA NTRS1982

Heat transfer analysis of the Bridgman-Stockbarger configuration for crystal growth. Part 1: Analytical treatment of the axial temperature distribution

All first order effects on the axial temperature distribution in a solidifying charge in a Bridgman-Stockbarger configuration for crystal growth are analyzed on the basis of a one dimensional model whose validity can be verified through comparison with published finite difference ana;uses of two dimensional models. The model presented includes an insulated region between axially aligned heat pipes and considers the effects of charge diameter, charge motion, thickness, and thermal conductivity of a confining crucible, thermal conductivity change at the crystal-melt interface, generation of latent heat at the interface, and finite charge length. Results are primarily given in analytical form and can be used without recourse to computer work for both improve furnace design and optimization of growth conditions in a given thermal configuration.

Jasinski, T. J.↗
NASA NTRS1984

Models of Rapid Solidification

Laser annealing studies provide much information on various consequences of rapid solidification, including the trapping of impurities in the crystal, the generation of vacancies and twins, and on the fundamental limits to the speed of the crystal-melt interface. Some results obtained by molecular dynamics methods of the solidification of a Lennard-Jones liquid are reviewed. An indication of the relationship of interface speed to undercooling for certain materials can be derived from this model. Ising model simulations of impurity trapping in silicon are compared with some of the laser annealing results. The consequences of interface segregation and atomic strain are discussed.

Gilmer, G. H.↗
NASA NTRS1984

The undercooling of liquids

The formation by melt quenching of such metastable structures as glassy or microcrystalline solids and highly supersaturated solutions is made possible by the extreme resistance of most melts to homophase crystal nucleation at deep undercooling. This nucleation resistance contrasts sharply with the very low kinetic resistance to the movement of crystal-melt interfaces, once formed, in metals and other fluid systems at even minute undercooling. The methods of nucleation study which have proven especially effective in bypassing nucleation by heterophase impurities thereby exposing the high resistance of melts to homophase nucleation may be summarized as follows: observation of the crystallization behavior of dispersed small droplets; drop tube experiments in which liquid drops solidify, under containerless conditions, during their fall in the tube; and observation of the crystallization of bulk specimens immersed in fluxes chosen to dissolve or otherwise deactivate (e.g., by wetting) heterophase nucleants. This method has proven to be remarkably effective in deactivating such nucleants in certain pure metals.

Turnbull, D.↗
NASA NTRS1983

Seeded crystal growth of pseudobinary systems with large liquidus-solidus separation

The design and execution of seeded melt growth involving concentrated alloys is strongly dependent on the crystal-melt interface temperature and its change during seeding and growth. Thermodynamic instabilities during the seeding process can be controlled by the choice of the seed and melt composition and by the axial temperature gradient of the growth apparatus. These basic factors controlling seeded melt growth of concentrated alloys are of major importance for planning space experiments.

Bourret, E. D.↗
NASA NTRS1985

Simulation of the temperature distribution in crystals grown by Czochralski method

Production of perfect crystals, free of residual strain and dislocations and with prescribed dopant concentration, by the Czochralski method is possible only if the complex, interacting phenomena that affect crystal growth in a Cz-puller are fully understood and quantified. Natural and forced convection in the melt, thermocapillary effect and heat transfer in and around the crystal affect its growth rate, the shape of the crystal-melt interface and the temperature gradients in the crystal. The heat transfer problem in the crystal and between the crystal and all other surfaces present in the crystal pulling apparatus are discussed at length. A simulation and computer algorithm are used, based on the following assumptions: (1) only conduction occurs in the crystal (experimentally determined conductivity as a function of temperature is used), (2) melt temperature and the melt-crystal heat transfer coefficient are available (either as constant values or functions of radial position), (3) pseudo-steady state is achieved with respect to temperature gradients, (4) crystal radius is fixed, and (5) both direct and reflected radiation exchange occurs among all surfaces at various temperatures in the crystal puller enclosure.

Dudokovic, M. P.↗
NASA NTRS1984

Effect of a forced Couette flow on coupled convective and morphological instabilities during unidirectional solidification

The effect of a forced Couette flow, parallel to a horizontal crystal-melt interface during directional solidification of an alloy of lead containing tin, on the onset of convective and morphological instabilities, is calculated numerically via a linear stability analysis. Such a flow does not affect perturbations with wave vectors perpendicular to the flow. For perturbations with wave vectors parallel to the flow, the onset of morphological instability is somewhat suppressed and thermosolutal convection is greatly suppressed. When instabilities occur, they are oscillatory and correspond to travelling waves. For values of the crystal growth velocity for which mixed morphological and convective modes occur, the presence of a forced flow produces sufficient decoupling to allow otherwise degenerate branches to be identified.

Coriell, S. R.↗
NASA NTRS1984

The effect of anisotropic crystal-melt surface tension on grain boundary groove morphology

The shape of a stationary solid-liquid interface in a temperature gradient near a grain boundary in a pure material is calculated for anisotropic crystal-melt surface tension and equal thermal conductivities of crystal and melt. Results are compared with those for the well-known problem of the two-dimensional equilibrium shape of a crystal. For small anisotropy, the resulting interface shapes have continuously turning tangents but differ in detail from the grain boundary groove shapes that have been calculated for isotropic surface tension. For larger anisotropy, the interface shapes have discontinuities in slope as a result of missing orientations.

Voorhees, P. W.↗